MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02236123

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

OC1N(CCc2c3c([nH]c2)cccc3)C(=O)c2c1cccc2

InChI:

InChI=1/C18H16N2O2/c21-17-14-6-1-2-7-15(14)18(22)20(17)10-9-12-11-19-16-8-4-3-5-13(12)16/h1-8,11,17,19,21H,9-10H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9794 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -3.34488	SlogP: 2.95277	Reactive groups: 0

Topological Properties
Globularity: 0.0220131	Sterimol/B1: 2.56392	Sterimol/B2: 2.62008	Sterimol/B3: 3.24193
Sterimol/B4: 6.77174	Sterimol/L: 16.5337

Surface and Volume Properties
Accessible surface: 532.89	Positive charged surface: 305.152	Negative charged surface: 223.018	Volume: 284.5
Hydrophobic surface: 407.448	Hydrophilic surface: 125.442

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.